carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole

C11H11N3O2 — CID 176531031

IUPACcarbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole
SMILESCc1ccc(Cc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C10H11N3.CO2/c1-8-2-4-9(5-3-8)6-10-7-11-13-12-10;2-1-3/h2-5,7H,6H2,1H3,(H,11,12,13);
InChIKeyFDYKGQSNVHUIKN-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.12
Rot. Bonds2

About carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole

carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole (PubChem CID 176531031) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole
PubChem CID176531031
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namecarbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole
SMILESCc1ccc(Cc2cn[nH]n2)cc1.O=C=O
InChIInChI=1S/C10H11N3.CO2/c1-8-2-4-9(5-3-8)6-10-7-11-13-12-10;2-1-3/h2-5,7H,6H2,1H3,(H,11,12,13);
InChIKeyFDYKGQSNVHUIKN-UHFFFAOYSA-N
XLogP1.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-methylphenyl)propyl]-2H-triazole
CID 155683255
carbon dioxide;4-[[4-(4-methylphenyl)phenyl]methoxy]-2H-triazole
CID 176536935
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
2-[[4-[[4-[(4-ethylphenyl)methyl]phenyl]methyl]phenyl]methyl]-5-methylpyridine
CID 59265435
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
3,5-dimethylpyridine;1-methyl-4-[(4-methylphenyl)methyl]benzene
CID 91341403
carbon dioxide;4-[(4-chlorophenyl)methylsulfanyl]-2H-triazole
CID 176521684
methane;1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 162237370
5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride
CID 174611062
4-(methylsulfonylmethyl)-2H-triazole
CID 125453758
2-[(4-methylphenyl)methyl]-5-piperidin-4-ylpyrazine;hydrochloride
CID 118741918
4-[(5-methyl-2-pyridinyl)methyl]benzonitrile
CID 166687753

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole?
The IUPAC name of carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole (CID 176531031) is carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole.
What is the SMILES notation for carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole?
The canonical SMILES for carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole is Cc1ccc(Cc2cn[nH]n2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole?
The InChIKey is FDYKGQSNVHUIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.CO2/c1-8-2-4-9(5-3-8)6-10-7-11-13-12-10;2-1-3/h2-5,7H,6H2,1H3,(H,11,12,13);.
What are the key properties of carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole?
carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole has a molecular weight of 217.23 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[(4-methylphenyl)methyl]-2H-triazole is sourced from PubChem (CID 176531031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).